2-(benzotriazol-1-yl)-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]acetamide

C18H19F3N6O — CID 19297781

IUPAC2-(benzotriazol-1-yl)-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]acetamide
SMILESO=C(Cn1nnc2ccccc21)NCCCn1nc(C(F)(F)F)cc1C1CC1
InChIInChI=1S/C18H19F3N6O/c19-18(20,21)16-10-15(12-6-7-12)26(24-16)9-3-8-22-17(28)11-27-14-5-2-1-4-13(14)23-25-27/h1-2,4-5,10,12H,3,6-9,11H2,(H,22,28)
InChIKeyHBQYFWFQEZKGBV-UHFFFAOYSA-N
MW392.39 g/mol
LogP2.73
Rot. Bonds7

About 2-(benzotriazol-1-yl)-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]acetamide

2-(benzotriazol-1-yl)-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]acetamide (PubChem CID 19297781) has the molecular formula C18H19F3N6O and a molecular weight of 392.39 g/mol. Its IUPAC name is 2-(benzotriazol-1-yl)-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]acetamide.

Molecular Properties

Compound Name2-(benzotriazol-1-yl)-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]acetamide
PubChem CID19297781
Molecular FormulaC18H19F3N6O
Molecular Weight392.39 g/mol
Exact Mass392.16
IUPAC Name2-(benzotriazol-1-yl)-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]acetamide
SMILESO=C(Cn1nnc2ccccc21)NCCCn1nc(C(F)(F)F)cc1C1CC1
InChIInChI=1S/C18H19F3N6O/c19-18(20,21)16-10-15(12-6-7-12)26(24-16)9-3-8-22-17(28)11-27-14-5-2-1-4-13(14)23-25-27/h1-2,4-5,10,12H,3,6-9,11H2,(H,22,28)
InChIKeyHBQYFWFQEZKGBV-UHFFFAOYSA-N
XLogP2.73
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.39
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]propanamide
CID 19563954
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]acetamide
CID 19523153
1-butyl-3-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]urea
CID 19334007
1-cyclohexyl-3-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]urea
CID 19334011
N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4-fluorobenzamide
CID 19297898
N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(3-methylpyrazol-1-yl)propanamide
CID 19555876
N-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]propanamide
CID 121139501
1-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(4-fluorophenyl)urea
CID 17374525
N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-methylpyrazole-3-carboxamide
CID 17020642
2-(benzotriazol-1-yl)-N-(3-morpholin-4-ylpropyl)acetamide
CID 39854876
N-cyclopropyl-2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19520861
N-[3-(benzotriazol-1-yl)propyl]-2-[(4S)-2-oxo-4-phenylpyrrolidin-1-yl]acetamide
CID 97444802

Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-yl)-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]acetamide?
The IUPAC name of 2-(benzotriazol-1-yl)-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]acetamide (CID 19297781) is 2-(benzotriazol-1-yl)-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]acetamide.
What is the SMILES notation for 2-(benzotriazol-1-yl)-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]acetamide?
The canonical SMILES for 2-(benzotriazol-1-yl)-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]acetamide is O=C(Cn1nnc2ccccc21)NCCCn1nc(C(F)(F)F)cc1C1CC1.
What is the InChIKey of 2-(benzotriazol-1-yl)-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]acetamide?
The InChIKey is HBQYFWFQEZKGBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N6O/c19-18(20,21)16-10-15(12-6-7-12)26(24-16)9-3-8-22-17(28)11-27-14-5-2-1-4-13(14)23-25-27/h1-2,4-5,10,12H,3,6-9,11H2,(H,22,28).
What are the key properties of 2-(benzotriazol-1-yl)-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]acetamide?
2-(benzotriazol-1-yl)-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]acetamide has a molecular weight of 392.39 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-1-yl)-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]acetamide is sourced from PubChem (CID 19297781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).